Numerical structural analysis of the icosahedral glass and related structures

Structural analysis of a simple monatomic glass produced in a molecular dyn amics simulation has been performed by the use of the wavelet transformatio n. The glass possesses pronounced icosahedral short-range order which is ty pically observed in simple metallic glasses. A wavelet transformation analy sis was used to compare the radial distribution function of this glass with those of the respective equilibrium liquid phase and two crystalline phase s - the Frank-Kasper sigma -phase and bcc - which are known as possible can didates for the ground state. The results demonstrate that the sigma -phase can be considered as a good crystalline counterpart for the glassy phase. We also compare the characteristic spatial extents of the structural correl ations associated with tetrahedral close packing in the glass and the liqui d. (C) 2001 Published by Elsevier Science B.V.